tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate

C22H28BrN3O6S — CID 86643395

IUPACtert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCOc1ccc(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H28BrN3O6S/c1-14(26(5)21(28)32-22(2,3)4)20(27)24-16-9-12-19(31-6)18(13-16)25-33(29,30)17-10-7-15(23)8-11-17/h7-14,25H,1-6H3,(H,24,27)/t14-/m0/s1
InChIKeyJLUPARMGRGNXRB-AWEZNQCLSA-N
MW542.45 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 86643395) has the molecular formula C22H28BrN3O6S and a molecular weight of 542.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID86643395
Molecular FormulaC22H28BrN3O6S
Molecular Weight542.45 g/mol
Exact Mass541.09
IUPAC Nametert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCOc1ccc(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H28BrN3O6S/c1-14(26(5)21(28)32-22(2,3)4)20(27)24-16-9-12-19(31-6)18(13-16)25-33(29,30)17-10-7-15(23)8-11-17/h7-14,25H,1-6H3,(H,24,27)/t14-/m0/s1
InChIKeyJLUPARMGRGNXRB-AWEZNQCLSA-N
XLogP4.45
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[3-[(3-bromophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
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3-(benzenesulfonamido)-N-(4-bromophenyl)-4-methoxybenzenesulfonamide
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N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
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tert-butyl N-[(2S)-1-(3-hydroxyanilino)-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051746
(2S)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 37065929
2-(carbamoylamino)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-4-methylpentanamide
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N-[3-[(4-ethylphenyl)sulfonylamino]-4-methoxyphenyl]acetamide
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N-[4-[(5-bromo-2-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
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2-(4-fluorophenyl)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 86643395) is tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate is COc1ccc(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc1NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is JLUPARMGRGNXRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28BrN3O6S/c1-14(26(5)21(28)32-22(2,3)4)20(27)24-16-9-12-19(31-6)18(13-16)25-33(29,30)17-10-7-15(23)8-11-17/h7-14,25H,1-6H3,(H,24,27)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 542.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[(4-bromophenyl)sulfonylamino]-4-methoxyanilino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 86643395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).